(3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one

C6H7NO2 — CID 101213262

IUPAC(3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2C=CC[C@H]2O1
InChIInChI=1S/C6H7NO2/c8-6-7-4-2-1-3-5(4)9-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1
InChIKeyMXUKAFLWMZVTEQ-CRCLSJGQSA-N
MW125.13 g/mol
LogP0.42
Rot. Bonds

About (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one

(3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one (PubChem CID 101213262) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
PubChem CID101213262
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name(3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2C=CC[C@H]2O1
InChIInChI=1S/C6H7NO2/c8-6-7-4-2-1-3-5(4)9-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1
InChIKeyMXUKAFLWMZVTEQ-CRCLSJGQSA-N
XLogP0.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aS)-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
CID 102147997
(1S,5R)-8-hydroxy-6-azabicyclo[3.2.1]oct-3-en-7-one
CID 101030996
(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11159357
tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate
CID 102155814
(4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione
CID 102399169
5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one
CID 134811442
(3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
CID 102397144
4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one
CID 75084297
3,3a,4,4a,5,6,7,7a,8,8a-decahydroindeno[5,6-d][1,3]oxazol-2-one
CID 130023791
5-(1,1-dioxothian-2-yl)-1,3-oxazolidin-2-one
CID 117158781
[(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate
CID 155421541
(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11400761

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one (CID 101213262) is (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one is O=C1N[C@H]2C=CC[C@H]2O1.
What is the InChIKey of (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
The InChIKey is MXUKAFLWMZVTEQ-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H7NO2/c8-6-7-4-2-1-3-5(4)9-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1.
What are the key properties of (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
(3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one has a molecular weight of 125.13 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one is sourced from PubChem (CID 101213262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).